Physicochemical properties of antibacterial compounds: implications for drug discovery.

By R. O'Shea, Heinz E. Moser. Journal of Medicinal Chemistry, 2008

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Discovery of a structural class of antibiotics with explainable deep learning (2023, background): “Additional properties, including O’Shea and Moser’s physicochemical observations for antibiotics 34 (Supplementary Table 3), may further narrow down chemical space and inform subsequent development, especially when considering candidates from larger libraries such as ZINC15 (ref.”
Molecular docking and ligand specificity in fragment-based inhibitor discovery (2009, background): “Compounding this structural challenge, our molecular libraries undersample the chemotypes suited for antibiotic target”